ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20127165

Analogs

37997183
37997184

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.42	5.91	-46.15	2	3	1	37	239.364	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.42	4.49	-8.64	1	3	0	32	238.356	5	↓ MOL2 SDF SMILES Flexibase

20127171

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.80	6.52	-46.13	2	3	1	37	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	5.09	-8.82	1	3	0	32	252.383	5	↓ MOL2 SDF SMILES Flexibase

20127221

Analogs

38001926
38001927

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	6.5	-43.21	2	3	1	37	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.19	-8.34	1	3	0	32	252.383	5	↓ MOL2 SDF SMILES Flexibase

20127222

Analogs

38001926
38001927

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	6.5	-43.19	2	3	1	37	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	5.18	-7.92	1	3	0	32	252.383	5	↓ MOL2 SDF SMILES Flexibase

20127329

Analogs

38001926
38001927

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	6.64	-50.42	2	3	1	37	318.26	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	5.22	-8.34	1	3	0	32	317.252	5	↓ MOL2 SDF SMILES Flexibase

20127354

Analogs

41202843
41202846

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	7.33	-43.14	2	3	1	37	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	6.02	-8.59	1	3	0	32	266.41	5	↓ MOL2 SDF SMILES Flexibase

20127355

Analogs

41202843
41202846

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.20	7.33	-43.09	2	3	1	37	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	6.01	-8.13	1	3	0	32	266.41	5	↓ MOL2 SDF SMILES Flexibase

20127380

Analogs

37997219
37997220

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.64	6.74	-46.08	2	3	1	37	253.391	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	5.32	-8.88	1	3	0	32	252.383	5	↓ MOL2 SDF SMILES Flexibase

20127384

Analogs

37997315
37997316

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	6.53	-50.21	2	3	1	37	273.809	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.22	5.11	-8.3	1	3	0	32	272.801	5	↓ MOL2 SDF SMILES Flexibase

20127404

Analogs

43453218
43453220

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	7.35	-42.68	2	3	1	37	267.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	6.03	-9.84	1	3	0	32	266.41	6	↓ MOL2 SDF SMILES Flexibase

20127405

Analogs

43453218
43453220

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.48	7.11	-43.67	2	3	1	37	267.418	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.82	-7.77	1	3	0	32	266.41	6	↓ MOL2 SDF SMILES Flexibase

70089937

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	6.96	-40.99	2	3	1	37	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	5.76	-8.01	1	3	0	32	266.41	5	↓ MOL2 SDF SMILES Flexibase

70089938

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.36	6.95	-41.11	2	3	1	37	267.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	5.74	-7.74	1	3	0	32	266.41	5	↓ MOL2 SDF SMILES Flexibase

41202843

Analogs

41202846
20127354
20127355

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	8.05	-41.15	2	3	1	37	281.445	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.85	-7.99	1	3	0	32	280.437	6	↓ MOL2 SDF SMILES Flexibase

41202846

Analogs

41202843
20127354
20127355

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	8.05	-41.2	2	3	1	37	281.445	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.83	-7.7	1	3	0	32	280.437	6	↓ MOL2 SDF SMILES Flexibase

37228788

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	7.76	-42.25	2	3	1	37	281.445	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.62	-7.31	1	3	0	32	280.437	6	↓ MOL2 SDF SMILES Flexibase

37228789

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	7.57	-41.09	2	3	1	37	281.445	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.4	-7.65	1	3	0	32	280.437	6	↓ MOL2 SDF SMILES Flexibase

37228849

Analogs

38001926
38001927

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	6.93	-41.88	2	3	1	37	332.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.71	-8.3	1	3	0	32	331.279	5	↓ MOL2 SDF SMILES Flexibase

37228850

Analogs

38001926
38001927

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	6.94	-41.91	2	3	1	37	332.287	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	5.75	-8.78	1	3	0	32	331.279	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24899
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 24899 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24899&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "24899"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results